[2-(cyclooctylamino)-2-oxoethyl] 3-methylbenzoate

C18H25NO3 — CID 2563156

IUPAC[2-(cyclooctylamino)-2-oxoethyl] 3-methylbenzoate
SMILESCc1cccc(C(=O)OCC(=O)NC2CCCCCCC2)c1
InChIInChI=1S/C18H25NO3/c1-14-8-7-9-15(12-14)18(21)22-13-17(20)19-16-10-5-3-2-4-6-11-16/h7-9,12,16H,2-6,10-11,13H2,1H3,(H,19,20)
InChIKeyWTRFTNWWYUXFLP-UHFFFAOYSA-N
MW303.40 g/mol
LogP3.38
Rot. Bonds4

About [2-(cyclooctylamino)-2-oxoethyl] 3-methylbenzoate

[2-(cyclooctylamino)-2-oxoethyl] 3-methylbenzoate (PubChem CID 2563156) has the molecular formula C18H25NO3 and a molecular weight of 303.40 g/mol. Its IUPAC name is [2-(cyclooctylamino)-2-oxoethyl] 3-methylbenzoate.

Molecular Properties

Compound Name[2-(cyclooctylamino)-2-oxoethyl] 3-methylbenzoate
PubChem CID2563156
Molecular FormulaC18H25NO3
Molecular Weight303.40 g/mol
Exact Mass303.18
IUPAC Name[2-(cyclooctylamino)-2-oxoethyl] 3-methylbenzoate
SMILESCc1cccc(C(=O)OCC(=O)NC2CCCCCCC2)c1
InChIInChI=1S/C18H25NO3/c1-14-8-7-9-15(12-14)18(21)22-13-17(20)19-16-10-5-3-2-4-6-11-16/h7-9,12,16H,2-6,10-11,13H2,1H3,(H,19,20)
InChIKeyWTRFTNWWYUXFLP-UHFFFAOYSA-N
XLogP3.38
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.40
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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Hexylcaine Hydrochloride
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1-Propanol, 2-methyl-2-(propylamino)-, 1-benzoate, hydrochloride (1:1)
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2-Oxo-1,2-diphenylethyl (cyclohexanecarbonyl)glycinate
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[2-(Cyclopentylamino)-2-oxoethyl] 4-cyanobenzoate
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2-Propanol, 1-(cyclohexylamino)-, 2-benzoate, (S)-
CID 6604266
Benfluorex, (S)-
CID 6604374
[2-(Cyclopropylamino)-2-oxoethyl] 3-fluorobenzoate
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Frequently Asked Questions

What is the IUPAC name of [2-(cyclooctylamino)-2-oxoethyl] 3-methylbenzoate?
The IUPAC name of [2-(cyclooctylamino)-2-oxoethyl] 3-methylbenzoate (CID 2563156) is [2-(cyclooctylamino)-2-oxoethyl] 3-methylbenzoate.
What is the SMILES notation for [2-(cyclooctylamino)-2-oxoethyl] 3-methylbenzoate?
The canonical SMILES for [2-(cyclooctylamino)-2-oxoethyl] 3-methylbenzoate is Cc1cccc(C(=O)OCC(=O)NC2CCCCCCC2)c1.
What is the InChIKey of [2-(cyclooctylamino)-2-oxoethyl] 3-methylbenzoate?
The InChIKey is WTRFTNWWYUXFLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO3/c1-14-8-7-9-15(12-14)18(21)22-13-17(20)19-16-10-5-3-2-4-6-11-16/h7-9,12,16H,2-6,10-11,13H2,1H3,(H,19,20).
What are the key properties of [2-(cyclooctylamino)-2-oxoethyl] 3-methylbenzoate?
[2-(cyclooctylamino)-2-oxoethyl] 3-methylbenzoate has a molecular weight of 303.40 g/mol, XLogP of 3.38, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclooctylamino)-2-oxoethyl] 3-methylbenzoate is sourced from PubChem (CID 2563156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).